3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 193653
• 分子式: C29H26O5
• 平均质量: 454.51374
• 单一同位素质量: 454.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC/C=C/c1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC/C=C/c1ccccc1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H26O5/c1-3-21-16-23-26(18-25(21)31-13-7-10-20-8-5-4-6-9-20)34-19(2)28(29(23)30)22-11-12-24-27(17-22)33-15-14-32-24/h4-12,16-18H,3,13-15H2,1-2H3/b10-7+
• InChIKey: COCMCNBBOOUGPC-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-4-one

登记号

• PubChem SID: 164249563
• PubChem CID: 1594890

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.1874814
• LogD (pH = 7.4): 6.1874814
• Log P: 6.1874814
• 摩尔折射率: 133.5533 cm^3
• 极化性: 50.65206 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds